3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
5.3864 2.3463 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 -0.7317 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9106 1.9350 -0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 -0.6470 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 0.0636 0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 0.7989 0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 0.6891 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 -1.5606 0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 -3.1918 0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 1.4280 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 -0.9133 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 1.7544 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -0.5666 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -0.2875 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 1.2167 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 0.3575 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 0.2413 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 -0.9437 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -1.8589 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 1.3015 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4512 -1.2790 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3487 0.1101 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 0.9758 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 -0.3158 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8540 -1.0159 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8142 -1.4926 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4272 2.7145 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2719 -1.1284 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 1.5224 -1.1628 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5572 2.1701 0.2775 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0256 -0.9246 1.6966 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6232 -1.9264 0.2920 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5288 1.7217 1.6786 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9385 2.7681 0.3166 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9575 -1.2932 0.2773 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1231 -0.6484 -1.1654 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3341 2.3179 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 -2.2818 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8791 0.7439 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 -3.3498 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 -3.8173 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8511 -1.4287 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7088 -2.3194 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1472 3.4287 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6226 3.2708 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9409 2.0765 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3322 -1.3427 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 -2.0514 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1819 -0.3715 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-(furan-2-yl)methanone
4.2 InChl
InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/i5D2,6D2,7D2,8D2
4.3 InChlKey
IENZQIKPVFGBNW-YEBVBAJPSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)([2H])[2H])([2H])[2H])C(=O)C4=CC=CO4)([2H])[2H])[2H]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
